(8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol

C21H36O3 — CID 70070599

IUPAC(8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)OCCO
InChIInChI=1S/C21H36O3/c1-19-10-4-3-5-15(19)6-7-16-17(19)8-11-20(2)18(16)9-12-21(20,23)24-14-13-22/h15-18,22-23H,3-14H2,1-2H3/t15?,16-,17-,18+,19+,20+,21?/m1/s1
InChIKeyGXKTVIGVZFSQPA-ULDFPIKXSA-N
MW336.52 g/mol
LogP4.12
Rot. Bonds3

About (8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol

(8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 70070599) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID70070599
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)OCCO
InChIInChI=1S/C21H36O3/c1-19-10-4-3-5-15(19)6-7-16-17(19)8-11-20(2)18(16)9-12-21(20,23)24-14-13-22/h15-18,22-23H,3-14H2,1-2H3/t15?,16-,17-,18+,19+,20+,21?/m1/s1
InChIKeyGXKTVIGVZFSQPA-ULDFPIKXSA-N
XLogP4.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(5S,8R,9S,10S,13R,14R,17S)-17-[(2-hydroxyethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11891525
(10S,13S,17S)-17-[(2-hydroxyethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 17386576
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
(1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol
CID 125028210
(5R,8R,9R,10S,13S,14S,17S)-17-[[bis(2-hydroxyethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124897848
[(5S,8R,9S,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl-bis(2-hydroxyethyl)azanium
CID 11905616
(10S,13S,17S)-17-[[bis(2-hydroxyethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 17386577
(5S,8R,9S,10S,13R,14R,17R)-17-[[bis(2-hydroxyethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11905619
(8R,10S,13S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 165146159
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 155640298
(5R,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11867794

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 70070599) is (8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CCCCC1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)OCCO.
What is the InChIKey of (8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is GXKTVIGVZFSQPA-ULDFPIKXSA-N. The full InChI is InChI=1S/C21H36O3/c1-19-10-4-3-5-15(19)6-7-16-17(19)8-11-20(2)18(16)9-12-21(20,23)24-14-13-22/h15-18,22-23H,3-14H2,1-2H3/t15?,16-,17-,18+,19+,20+,21?/m1/s1.
What are the key properties of (8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 336.52 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 70070599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).